[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide

C31H29F3IO6S+ — CID 162542025

IUPAC[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide
SMILESCCC1(OC(=O)COC(=O)c2ccc(OC)c([S+]3c4ccccc4C(=O)C4=[C+]C(C(F)(F)F)=CCC43)c2)CCCC1.[I-]
InChIInChI=1S/C31H29F3O6S.HI/c1-3-30(14-6-7-15-30)40-27(35)18-39-29(37)19-10-12-23(38-2)26(16-19)41-24-9-5-4-8-21(24)28(36)22-17-20(31(32,33)34)11-13-25(22)41;/h4-5,8-12,16,25H,3,6-7,13-15,18H2,1-2H3;1H/q+2;/p-1
InChIKeyZGFVNHAKAYIRGI-UHFFFAOYSA-M
MW713.53 g/mol
LogP3.35
Rot. Bonds7

About [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide

[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide (PubChem CID 162542025) has the molecular formula C31H29F3IO6S+ and a molecular weight of 713.53 g/mol. Its IUPAC name is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide.

Molecular Properties

Compound Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide
PubChem CID162542025
Molecular FormulaC31H29F3IO6S+
Molecular Weight713.53 g/mol
Exact Mass713.07
IUPAC Name[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide
SMILESCCC1(OC(=O)COC(=O)c2ccc(OC)c([S+]3c4ccccc4C(=O)C4=[C+]C(C(F)(F)F)=CCC43)c2)CCCC1.[I-]
InChIInChI=1S/C31H29F3O6S.HI/c1-3-30(14-6-7-15-30)40-27(35)18-39-29(37)19-10-12-23(38-2)26(16-19)41-24-9-5-4-8-21(24)28(36)22-17-20(31(32,33)34)11-13-25(22)41;/h4-5,8-12,16,25H,3,6-7,13-15,18H2,1-2H3;1H/q+2;/p-1
InChIKeyZGFVNHAKAYIRGI-UHFFFAOYSA-M
XLogP3.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide?
The IUPAC name of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide (CID 162542025) is [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide.
What is the SMILES notation for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide?
The canonical SMILES for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide is CCC1(OC(=O)COC(=O)c2ccc(OC)c([S+]3c4ccccc4C(=O)C4=[C+]C(C(F)(F)F)=CCC43)c2)CCCC1.[I-].
What is the InChIKey of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide?
The InChIKey is ZGFVNHAKAYIRGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29F3O6S.HI/c1-3-30(14-6-7-15-30)40-27(35)18-39-29(37)19-10-12-23(38-2)26(16-19)41-24-9-5-4-8-21(24)28(36)22-17-20(31(32,33)34)11-13-25(22)41;/h4-5,8-12,16,25H,3,6-7,13-15,18H2,1-2H3;1H/q+2;/p-1.
What are the key properties of [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide?
[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide has a molecular weight of 713.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)-4,4a-dihydro-1H-thioxanthen-10-ium-1-ylium-10-yl]benzoate iodide is sourced from PubChem (CID 162542025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).